5-propyl-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 760891
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc[nH]1)nc[nH]2
• InChI: InChI=1S/C18H25N5O/c1-2-9-23-10-5-14-16(21-13-20-14)18(23)6-11-22(12-7-18)17(24)15-4-3-8-19-15/h3-4,8,13,19H,2,5-7,9-12H2,1H3,(H,20,21)
• InChIKey: DORMMXFETDVDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-1'-(1H-pyrrol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.892235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4806759
• LogD (pH = 7.4): 0.07314734
• Log P: 0.8240703
• 摩尔折射率: 94.6723 cm^3
• 极化性: 35.686764 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3